REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ny2_1_H DATA FIRST_RESID 96 DATA SEQUENCE GSLCGRVFKV GEPTYSCRDC AVDPTCVLCM ECFLGSIHRD HRYRMTTSGG DATA SEQUENCE GGFCDCGDTE AWKEGPYCQK HE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 96 G HA2 0.000 nan 3.960 nan 0.000 0.000 96 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 96 G C 0.000 174.945 174.900 0.075 0.000 0.000 96 G CA 0.000 45.048 45.100 -0.086 0.000 0.000 97 S N -0.040 115.743 115.700 0.138 0.000 2.747 97 S HA 0.931 5.403 4.470 0.003 0.000 0.300 97 S C 0.232 174.957 174.600 0.208 0.000 1.121 97 S CA -0.602 57.697 58.200 0.165 0.000 0.995 97 S CB 0.641 63.891 63.200 0.084 0.000 1.113 97 S HN 1.675 nan 8.310 nan 0.000 0.547 98 L N -1.183 120.082 121.223 0.070 0.000 2.431 98 L HA 0.687 5.029 4.340 0.003 0.000 0.260 98 L C 1.428 178.140 176.870 -0.263 0.000 1.098 98 L CA -0.806 53.988 54.840 -0.077 0.000 0.800 98 L CB -0.029 41.975 42.059 -0.091 0.000 1.210 98 L HN 0.766 nan 8.230 nan 0.000 0.465 99 C N 0.451 119.471 119.300 -0.465 0.000 2.548 99 C HA 0.272 4.733 4.460 0.003 0.000 0.284 99 C C 2.201 177.074 174.990 -0.195 0.000 1.252 99 C CA 1.425 60.129 59.018 -0.524 0.000 1.725 99 C CB -1.249 26.231 27.740 -0.433 0.000 2.098 99 C HN 1.328 nan 8.230 nan 0.000 0.471 100 G N 0.480 109.202 108.800 -0.130 0.000 2.184 100 G HA2 -0.293 3.668 3.960 0.003 0.000 0.264 100 G HA3 -0.293 3.668 3.960 0.003 0.000 0.264 100 G C 0.462 175.390 174.900 0.046 0.000 0.975 100 G CA 0.566 45.628 45.100 -0.063 0.000 0.642 100 G HN 0.959 nan 8.290 nan 0.000 0.536 101 R N 0.521 120.989 120.500 -0.054 0.000 2.537 101 R HA 0.286 4.628 4.340 0.003 0.000 0.281 101 R C 0.244 176.422 176.300 -0.203 0.000 0.988 101 R CA 0.142 56.175 56.100 -0.112 0.000 1.077 101 R CB 0.259 30.455 30.300 -0.173 0.000 0.932 101 R HN 0.122 nan 8.270 nan 0.000 0.409 102 V N 6.575 126.414 119.914 -0.124 0.000 2.488 102 V HA 0.139 4.261 4.120 0.003 0.000 0.277 102 V C 0.068 176.037 176.094 -0.207 0.000 1.046 102 V CA -0.198 61.988 62.300 -0.191 0.000 0.986 102 V CB 0.509 32.282 31.823 -0.083 0.000 0.989 102 V HN 0.509 nan 8.190 nan 0.000 0.475 103 F N 4.353 124.256 119.950 -0.077 0.000 2.443 103 F HA 0.343 4.872 4.527 0.003 0.000 0.353 103 F C 0.940 176.710 175.800 -0.050 0.000 1.101 103 F CA -0.231 57.742 58.000 -0.046 0.000 1.226 103 F CB 0.541 39.510 39.000 -0.052 0.000 1.140 103 F HN 0.353 nan 8.300 nan 0.000 0.557 104 K N 2.267 122.792 120.400 0.208 0.000 2.110 104 K HA 0.411 4.733 4.320 0.003 0.000 0.263 104 K C -0.814 175.827 176.600 0.068 0.000 0.975 104 K CA -0.947 55.400 56.287 0.099 0.000 0.895 104 K CB 1.759 34.304 32.500 0.075 0.000 1.060 104 K HN 0.269 nan 8.250 nan 0.000 0.448 105 V N 2.026 121.958 119.914 0.029 0.000 2.555 105 V HA -0.067 4.054 4.120 0.003 0.000 0.299 105 V C 1.453 177.545 176.094 -0.002 0.000 1.012 105 V CA 1.564 63.865 62.300 0.003 0.000 1.180 105 V CB -0.627 31.194 31.823 -0.003 0.000 0.887 105 V HN 1.193 nan 8.190 nan 0.000 0.476 106 G N 3.113 111.896 108.800 -0.027 0.000 2.176 106 G HA2 -0.243 3.718 3.960 0.003 0.000 0.253 106 G HA3 -0.243 3.718 3.960 0.003 0.000 0.253 106 G C 0.122 174.999 174.900 -0.038 0.000 0.979 106 G CA 0.251 45.330 45.100 -0.036 0.000 0.641 106 G HN 0.736 nan 8.290 nan 0.000 0.530 107 E N 1.625 121.813 120.200 -0.019 0.000 2.360 107 E HA 0.365 4.717 4.350 0.003 0.000 0.269 107 E C -2.158 174.371 176.600 -0.118 0.000 1.022 107 E CA -1.672 54.732 56.400 0.007 0.000 0.887 107 E CB 0.844 30.636 29.700 0.154 0.000 0.990 107 E HN 0.158 nan 8.360 nan 0.000 0.426 108 P HA 0.010 nan 4.420 nan 0.000 0.271 108 P C -0.986 176.085 177.300 -0.381 0.000 1.220 108 P CA -0.027 62.916 63.100 -0.263 0.000 0.768 108 P CB 0.821 32.414 31.700 -0.179 0.000 0.848 109 T N 0.471 114.663 114.554 -0.603 0.000 2.912 109 T HA 0.641 4.993 4.350 0.003 0.000 0.288 109 T C -1.110 173.219 174.700 -0.618 0.000 1.030 109 T CA -0.668 61.083 62.100 -0.583 0.000 1.020 109 T CB 0.829 69.270 68.868 -0.711 0.000 1.056 109 T HN 0.137 nan 8.240 nan 0.000 0.480 110 Y N 0.259 120.466 120.300 -0.155 0.000 2.376 110 Y HA 0.670 5.222 4.550 0.002 0.000 0.340 110 Y C 0.409 176.327 175.900 0.030 0.000 0.965 110 Y CA -0.807 57.172 58.100 -0.203 0.000 1.078 110 Y CB 2.557 40.666 38.460 -0.585 0.000 1.193 110 Y HN 0.810 nan 8.280 nan 0.000 0.452 111 S N 2.084 117.906 115.700 0.204 0.000 2.532 111 S HA 0.464 4.936 4.470 0.003 0.000 0.299 111 S C -1.289 173.529 174.600 0.364 0.000 1.105 111 S CA -0.585 57.787 58.200 0.287 0.000 1.018 111 S CB 0.762 64.053 63.200 0.151 0.000 1.021 111 S HN 0.844 nan 8.310 nan 0.000 0.483 112 C N 6.750 126.317 119.300 0.444 0.000 2.265 112 C HA 0.513 4.974 4.460 0.003 0.000 0.332 112 C C 1.643 176.841 174.990 0.347 0.000 1.248 112 C CA -0.599 58.686 59.018 0.445 0.000 1.727 112 C CB -0.744 27.259 27.740 0.439 0.000 2.348 112 C HN 1.087 nan 8.230 nan 0.000 0.519 113 R N 2.462 123.122 120.500 0.267 0.000 2.189 113 R HA -0.054 4.287 4.340 0.003 0.000 0.223 113 R C 0.954 177.347 176.300 0.154 0.000 1.092 113 R CA 1.224 57.424 56.100 0.168 0.000 0.989 113 R CB 0.092 30.462 30.300 0.117 0.000 0.876 113 R HN 0.765 nan 8.270 nan 0.000 0.457 114 D N 0.111 120.628 120.400 0.194 0.000 2.183 114 D HA -0.053 4.588 4.640 0.003 0.000 0.205 114 D C 1.588 177.992 176.300 0.173 0.000 0.962 114 D CA 0.936 55.014 54.000 0.130 0.000 0.849 114 D CB 0.011 40.829 40.800 0.030 0.000 0.978 114 D HN 0.231 nan 8.370 nan 0.000 0.488 115 C N 0.838 120.326 119.300 0.313 0.000 3.019 115 C HA 0.524 4.986 4.460 0.003 0.000 0.295 115 C C 1.210 176.431 174.990 0.384 0.000 1.256 115 C CA -0.930 58.331 59.018 0.404 0.000 1.706 115 C CB -0.467 27.670 27.740 0.661 0.000 2.153 115 C HN 0.196 nan 8.230 nan 0.000 0.618 116 A N 1.121 124.098 122.820 0.262 0.000 2.488 116 A HA 0.391 4.713 4.320 0.003 0.000 0.249 116 A C 1.232 178.762 177.584 -0.091 0.000 1.083 116 A CA 0.221 52.215 52.037 -0.073 0.000 0.768 116 A CB 0.329 19.269 19.000 -0.100 0.000 1.017 116 A HN 0.227 nan 8.150 nan 0.000 0.496 117 V N 2.241 122.034 119.914 -0.202 0.000 2.453 117 V HA -0.031 4.090 4.120 0.003 0.000 0.247 117 V C 0.984 177.011 176.094 -0.111 0.000 1.048 117 V CA 2.231 64.456 62.300 -0.125 0.000 1.049 117 V CB -0.790 30.948 31.823 -0.142 0.000 0.672 117 V HN 1.030 nan 8.190 nan 0.000 0.457 118 D N -1.491 118.816 120.400 -0.155 0.000 2.570 118 D HA 0.193 4.834 4.640 0.003 0.000 0.244 118 D C -2.479 173.756 176.300 -0.109 0.000 1.178 118 D CA -1.413 52.522 54.000 -0.107 0.000 0.881 118 D CB 1.884 42.627 40.800 -0.095 0.000 1.453 118 D HN -0.037 nan 8.370 nan 0.000 0.447 119 P HA -0.109 nan 4.420 nan 0.000 0.225 119 P C 1.300 178.565 177.300 -0.058 0.000 1.148 119 P CA 1.370 64.439 63.100 -0.051 0.000 0.779 119 P CB -0.221 31.458 31.700 -0.035 0.000 0.780 120 T N -4.013 110.497 114.554 -0.072 0.000 3.088 120 T HA 0.014 4.365 4.350 0.003 0.000 0.259 120 T C 0.875 175.532 174.700 -0.072 0.000 1.122 120 T CA -0.121 61.945 62.100 -0.058 0.000 1.095 120 T CB -1.283 67.559 68.868 -0.043 0.000 0.930 120 T HN -0.023 nan 8.240 nan 0.000 0.508 121 C N 2.325 121.525 119.300 -0.166 0.000 2.657 121 C HA 0.654 5.116 4.460 0.003 0.000 0.404 121 C C 0.391 175.340 174.990 -0.069 0.000 1.369 121 C CA -0.765 58.065 59.018 -0.314 0.000 1.665 121 C CB -1.143 26.114 27.740 -0.806 0.000 2.453 121 C HN 0.455 nan 8.230 nan 0.000 0.599 122 V N 6.035 126.051 119.914 0.170 0.000 2.888 122 V HA 0.593 4.714 4.120 0.003 0.000 0.309 122 V C -0.749 175.667 176.094 0.536 0.000 1.114 122 V CA -0.459 62.043 62.300 0.338 0.000 0.940 122 V CB 2.090 34.015 31.823 0.169 0.000 1.021 122 V HN 0.749 nan 8.190 nan 0.000 0.426 123 L N 4.968 126.496 121.223 0.508 0.000 2.342 123 L HA 0.638 4.980 4.340 0.003 0.000 0.271 123 L C 0.248 177.472 176.870 0.590 0.000 1.008 123 L CA -0.648 54.479 54.840 0.479 0.000 0.818 123 L CB 1.853 44.098 42.059 0.309 0.000 1.296 123 L HN 0.917 nan 8.230 nan 0.000 0.427 124 C N 0.822 120.468 119.300 0.576 0.000 2.563 124 C HA 0.232 4.694 4.460 0.003 0.000 0.358 124 C C 1.806 177.050 174.990 0.423 0.000 1.336 124 C CA -0.561 58.817 59.018 0.600 0.000 2.454 124 C CB 0.625 28.575 27.740 0.350 0.000 2.448 124 C HN 1.057 nan 8.230 nan 0.000 0.670 125 M N 0.643 120.482 119.600 0.399 0.000 2.065 125 M HA -0.147 4.335 4.480 0.003 0.000 0.259 125 M C 2.477 178.826 176.300 0.083 0.000 1.069 125 M CA 2.552 57.983 55.300 0.218 0.000 1.110 125 M CB -0.604 32.164 32.600 0.280 0.000 1.328 125 M HN 0.996 nan 8.290 nan 0.000 0.405 126 E N -0.578 119.690 120.200 0.113 0.000 2.110 126 E HA -0.204 4.148 4.350 0.003 0.000 0.193 126 E C 1.862 178.488 176.600 0.043 0.000 0.988 126 E CA 1.700 58.137 56.400 0.061 0.000 0.804 126 E CB -0.155 29.587 29.700 0.069 0.000 0.745 126 E HN 0.664 nan 8.360 nan 0.000 0.458 127 C N 0.320 119.681 119.300 0.101 0.000 2.476 127 C HA -0.061 4.400 4.460 0.003 0.000 0.278 127 C C 2.406 177.403 174.990 0.010 0.000 1.274 127 C CA 0.572 59.645 59.018 0.091 0.000 1.713 127 C CB -1.362 26.469 27.740 0.152 0.000 2.039 127 C HN 0.592 nan 8.230 nan 0.000 0.484 128 F N 1.734 121.588 119.950 -0.160 0.000 2.120 128 F HA -0.159 4.370 4.527 0.002 0.000 0.300 128 F C 1.941 177.548 175.800 -0.321 0.000 1.095 128 F CA 1.685 59.502 58.000 -0.305 0.000 1.249 128 F CB -0.453 38.173 39.000 -0.623 0.000 0.995 128 F HN 0.113 nan 8.300 nan 0.000 0.480 129 L N -0.377 120.634 121.223 -0.354 0.000 2.395 129 L HA 0.037 4.379 4.340 0.003 0.000 0.218 129 L C 2.215 178.900 176.870 -0.309 0.000 1.130 129 L CA 0.892 55.492 54.840 -0.400 0.000 0.826 129 L CB -0.837 41.114 42.059 -0.181 0.000 0.941 129 L HN 0.325 nan 8.230 nan 0.000 0.451 130 G N -1.031 107.634 108.800 -0.225 0.000 3.523 130 G HA2 0.158 4.120 3.960 0.003 0.000 0.270 130 G HA3 0.158 4.120 3.960 0.003 0.000 0.270 130 G C 0.334 175.124 174.900 -0.184 0.000 1.134 130 G CA 0.367 45.364 45.100 -0.173 0.000 0.825 130 G HN 0.315 nan 8.290 nan 0.000 0.534 131 S N -0.698 114.838 115.700 -0.273 0.000 2.709 131 S HA 0.476 4.948 4.470 0.003 0.000 0.302 131 S C 1.356 175.717 174.600 -0.399 0.000 1.127 131 S CA -0.523 57.517 58.200 -0.267 0.000 0.905 131 S CB 1.295 64.395 63.200 -0.166 0.000 1.151 131 S HN 0.361 nan 8.310 nan 0.000 0.510 132 I N -1.659 118.620 120.570 -0.485 0.000 2.830 132 I HA 0.026 4.198 4.170 0.003 0.000 0.263 132 I C 1.753 177.321 176.117 -0.915 0.000 1.230 132 I CA 0.783 61.721 61.300 -0.602 0.000 1.480 132 I CB -0.656 37.037 38.000 -0.511 0.000 1.095 132 I HN 0.617 nan 8.210 nan 0.000 0.455 133 H N 2.453 121.160 119.070 -0.604 0.000 2.502 133 H HA 0.024 4.582 4.556 0.003 0.000 0.283 133 H C 2.022 177.049 175.328 -0.502 0.000 1.015 133 H CA 1.280 57.013 56.048 -0.525 0.000 1.298 133 H CB -0.144 29.516 29.762 -0.170 0.000 1.411 133 H HN 0.507 nan 8.280 nan 0.000 0.556 134 R N 1.078 121.114 120.500 -0.772 0.000 2.341 134 R HA -0.041 4.300 4.340 0.003 0.000 0.213 134 R C 1.253 177.365 176.300 -0.313 0.000 1.082 134 R CA 1.426 56.950 56.100 -0.960 0.000 1.017 134 R CB -0.911 28.687 30.300 -1.169 0.000 0.860 134 R HN 0.373 nan 8.270 nan 0.000 0.473 135 D N -0.307 119.928 120.400 -0.275 0.000 2.379 135 D HA 0.118 4.760 4.640 0.003 0.000 0.208 135 D C 0.057 176.449 176.300 0.153 0.000 1.065 135 D CA -0.126 53.825 54.000 -0.081 0.000 0.848 135 D CB -0.352 40.349 40.800 -0.166 0.000 0.949 135 D HN 0.603 nan 8.370 nan 0.000 0.509 136 H N -1.047 118.142 119.070 0.199 0.000 2.585 136 H HA 0.549 5.106 4.556 0.003 0.000 0.338 136 H C -0.051 175.485 175.328 0.348 0.000 1.295 136 H CA -1.091 55.101 56.048 0.240 0.000 1.356 136 H CB 1.190 31.100 29.762 0.248 0.000 1.736 136 H HN -0.022 nan 8.280 nan 0.000 0.629 137 R N 1.853 122.577 120.500 0.373 0.000 2.343 137 R HA 0.070 4.412 4.340 0.003 0.000 0.326 137 R C -1.110 175.381 176.300 0.318 0.000 1.055 137 R CA 0.068 56.304 56.100 0.226 0.000 0.961 137 R CB -0.300 30.074 30.300 0.123 0.000 0.978 137 R HN 0.436 nan 8.270 nan 0.000 0.443 138 Y N 0.082 120.519 120.300 0.228 0.000 2.662 138 Y HA 0.682 5.233 4.550 0.002 0.000 0.335 138 Y C -0.574 175.403 175.900 0.129 0.000 1.066 138 Y CA -1.818 56.422 58.100 0.233 0.000 1.116 138 Y CB 1.230 39.917 38.460 0.380 0.000 1.308 138 Y HN 0.453 nan 8.280 nan 0.000 0.502 139 R N 2.120 122.764 120.500 0.241 0.000 2.698 139 R HA 0.616 4.958 4.340 0.003 0.000 0.275 139 R C -1.769 174.545 176.300 0.024 0.000 1.001 139 R CA -0.974 55.164 56.100 0.064 0.000 0.896 139 R CB 2.197 32.489 30.300 -0.013 0.000 1.218 139 R HN 0.867 nan 8.270 nan 0.000 0.462 140 M N 3.667 123.209 119.600 -0.097 0.000 2.205 140 M HA 0.357 4.839 4.480 0.003 0.000 0.344 140 M C -1.279 174.851 176.300 -0.284 0.000 1.085 140 M CA 0.002 55.078 55.300 -0.373 0.000 1.001 140 M CB 1.616 33.955 32.600 -0.435 0.000 1.626 140 M HN 1.024 nan 8.290 nan 0.000 0.442 141 T N 0.900 115.257 114.554 -0.328 0.000 2.906 141 T HA 0.554 4.906 4.350 0.003 0.000 0.295 141 T C -0.318 174.211 174.700 -0.285 0.000 1.075 141 T CA -0.662 61.292 62.100 -0.245 0.000 1.005 141 T CB 1.425 70.187 68.868 -0.177 0.000 1.136 141 T HN 0.584 nan 8.240 nan 0.000 0.498 142 T N 2.550 116.977 114.554 -0.212 0.000 2.814 142 T HA 0.375 4.727 4.350 0.003 0.000 0.297 142 T C 0.549 175.125 174.700 -0.206 0.000 0.956 142 T CA -0.118 61.865 62.100 -0.195 0.000 1.123 142 T CB 0.825 69.616 68.868 -0.128 0.000 0.902 142 T HN 0.796 nan 8.240 nan 0.000 0.528 143 S N 2.054 117.605 115.700 -0.248 0.000 2.564 143 S HA 0.323 4.794 4.470 0.003 0.000 0.278 143 S C 1.553 176.081 174.600 -0.120 0.000 1.333 143 S CA -0.473 57.588 58.200 -0.233 0.000 1.048 143 S CB 0.446 63.467 63.200 -0.299 0.000 0.900 143 S HN 0.871 nan 8.310 nan 0.000 0.505 144 G N 2.283 111.026 108.800 -0.095 0.000 2.920 144 G HA2 0.461 4.422 3.960 0.003 0.000 0.208 144 G HA3 0.461 4.422 3.960 0.003 0.000 0.208 144 G C 0.781 175.658 174.900 -0.037 0.000 1.159 144 G CA 0.179 45.244 45.100 -0.059 0.000 0.784 144 G HN 1.499 nan 8.290 nan 0.000 0.535 145 G N -1.770 107.016 108.800 -0.024 0.000 2.712 145 G HA2 0.495 4.457 3.960 0.003 0.000 0.686 145 G HA3 0.495 4.457 3.960 0.003 0.000 0.686 145 G C 0.444 175.339 174.900 -0.009 0.000 1.181 145 G CA -0.051 45.053 45.100 0.006 0.000 0.762 145 G HN 2.120 nan 8.290 nan 0.000 0.641 146 G N -0.410 108.379 108.800 -0.018 0.000 2.725 146 G HA2 0.477 4.439 3.960 0.003 0.000 0.220 146 G HA3 0.477 4.439 3.960 0.003 0.000 0.220 146 G C 1.398 176.215 174.900 -0.138 0.000 1.357 146 G CA 1.199 46.226 45.100 -0.121 0.000 0.866 146 G HN 3.240 nan 8.290 nan 0.000 0.548 147 G N -2.292 106.295 108.800 -0.355 0.000 2.804 147 G HA2 0.351 4.313 3.960 0.003 0.000 0.230 147 G HA3 0.351 4.313 3.960 0.003 0.000 0.230 147 G C -0.303 174.191 174.900 -0.676 0.000 1.386 147 G CA 0.475 45.349 45.100 -0.376 0.000 0.875 147 G HN 1.893 nan 8.290 nan 0.000 0.557 148 F N -1.332 118.668 119.950 0.084 0.000 2.603 148 F HA 0.579 5.108 4.527 0.003 0.000 0.317 148 F C 0.886 176.655 175.800 -0.051 0.000 1.066 148 F CA -0.587 57.363 58.000 -0.084 0.000 0.941 148 F CB 1.557 40.520 39.000 -0.063 0.000 1.291 148 F HN 0.741 nan 8.300 nan 0.000 0.472 149 C N 2.254 121.510 119.300 -0.074 0.000 2.629 149 C HA 0.150 4.612 4.460 0.003 0.000 0.410 149 C C 0.972 176.061 174.990 0.165 0.000 1.339 149 C CA -0.263 58.792 59.018 0.062 0.000 1.810 149 C CB -0.840 26.853 27.740 -0.078 0.000 2.549 149 C HN 0.759 nan 8.230 nan 0.000 0.589 150 D N 3.517 124.096 120.400 0.299 0.000 2.325 150 D HA 0.046 4.688 4.640 0.003 0.000 0.234 150 D C 0.704 177.238 176.300 0.390 0.000 1.122 150 D CA 0.222 54.414 54.000 0.321 0.000 0.850 150 D CB -0.114 40.880 40.800 0.324 0.000 0.921 150 D HN 0.678 nan 8.370 nan 0.000 0.513 151 C N 0.423 119.824 119.300 0.168 0.000 2.651 151 C HA 0.395 4.857 4.460 0.003 0.000 0.410 151 C C 1.850 176.743 174.990 -0.162 0.000 1.372 151 C CA 1.165 60.170 59.018 -0.021 0.000 1.707 151 C CB -1.303 26.417 27.740 -0.033 0.000 2.501 151 C HN 0.715 nan 8.230 nan 0.000 0.598 152 G N 4.815 113.380 108.800 -0.390 0.000 2.254 152 G HA2 -0.198 3.764 3.960 0.003 0.000 0.225 152 G HA3 -0.198 3.764 3.960 0.003 0.000 0.225 152 G C -0.056 174.630 174.900 -0.357 0.000 1.003 152 G CA 0.303 44.999 45.100 -0.674 0.000 0.622 152 G HN 0.803 nan 8.290 nan 0.000 0.507 153 D N 1.204 121.545 120.400 -0.099 0.000 2.348 153 D HA 0.494 5.136 4.640 0.003 0.000 0.259 153 D C 1.498 177.827 176.300 0.050 0.000 1.296 153 D CA 0.876 54.868 54.000 -0.014 0.000 0.931 153 D CB 0.787 41.589 40.800 0.004 0.000 1.067 153 D HN 0.059 nan 8.370 nan 0.000 0.503 154 T N 2.296 116.859 114.554 0.015 0.000 2.915 154 T HA -0.135 4.216 4.350 0.003 0.000 0.269 154 T C 1.641 176.386 174.700 0.076 0.000 1.071 154 T CA 1.910 64.053 62.100 0.072 0.000 1.132 154 T CB 0.117 69.040 68.868 0.092 0.000 0.878 154 T HN 0.542 nan 8.240 nan 0.000 0.479 155 E N -0.152 120.060 120.200 0.020 0.000 2.481 155 E HA 0.453 4.805 4.350 0.003 0.000 0.195 155 E C 1.824 178.374 176.600 -0.083 0.000 1.047 155 E CA 0.913 57.305 56.400 -0.013 0.000 0.867 155 E CB -0.570 29.116 29.700 -0.023 0.000 0.858 155 E HN 0.663 nan 8.360 nan 0.000 0.513 156 A N -0.903 121.820 122.820 -0.160 0.000 2.195 156 A HA 0.439 4.761 4.320 0.003 0.000 0.210 156 A C 0.167 177.324 177.584 -0.712 0.000 1.165 156 A CA -0.031 51.718 52.037 -0.480 0.000 0.806 156 A CB -0.057 18.562 19.000 -0.636 0.000 0.847 156 A HN 0.466 nan 8.150 nan 0.000 0.482 157 W N -1.159 120.147 121.300 0.009 0.000 2.883 157 W HA 0.554 5.216 4.660 0.003 0.000 0.335 157 W C 0.731 177.289 176.519 0.065 0.000 1.083 157 W CA -0.784 56.586 57.345 0.042 0.000 1.233 157 W CB 1.620 31.116 29.460 0.060 0.000 1.412 157 W HN -0.154 nan 8.180 nan 0.000 0.490 158 K N 1.098 121.680 120.400 0.305 0.000 2.155 158 K HA 0.035 4.357 4.320 0.003 0.000 0.203 158 K C 0.801 177.530 176.600 0.215 0.000 1.052 158 K CA 1.493 57.902 56.287 0.203 0.000 0.948 158 K CB 0.350 32.942 32.500 0.153 0.000 0.728 158 K HN 0.548 nan 8.250 nan 0.000 0.448 159 E N -0.486 119.893 120.200 0.297 0.000 2.383 159 E HA 0.454 4.806 4.350 0.003 0.000 0.275 159 E C -0.040 176.716 176.600 0.260 0.000 0.918 159 E CA -0.605 55.932 56.400 0.229 0.000 0.764 159 E CB 0.894 30.695 29.700 0.167 0.000 1.252 159 E HN 0.205 nan 8.360 nan 0.000 0.449 160 G N 2.476 111.349 108.800 0.121 0.000 2.372 160 G HA2 -0.177 3.785 3.960 0.003 0.000 0.297 160 G HA3 -0.177 3.785 3.960 0.003 0.000 0.297 160 G C -0.638 174.309 174.900 0.079 0.000 1.005 160 G CA 0.258 45.378 45.100 0.033 0.000 1.173 160 G HN 0.605 nan 8.290 nan 0.000 0.511 161 P HA -0.041 nan 4.420 nan 0.000 0.230 161 P C 0.125 177.227 177.300 -0.330 0.000 1.158 161 P CA 1.074 64.127 63.100 -0.079 0.000 0.769 161 P CB 0.263 31.975 31.700 0.020 0.000 0.807 162 Y N -0.350 119.940 120.300 -0.016 0.000 2.524 162 Y HA 0.359 4.911 4.550 0.003 0.000 0.344 162 Y C 1.283 177.163 175.900 -0.033 0.000 1.012 162 Y CA -1.030 57.071 58.100 0.002 0.000 1.068 162 Y CB 1.172 39.651 38.460 0.031 0.000 1.249 162 Y HN 0.012 nan 8.280 nan 0.000 0.468 163 C N 0.121 119.530 119.300 0.181 0.000 2.354 163 C HA 0.407 4.869 4.460 0.003 0.000 0.381 163 C C 1.530 176.547 174.990 0.046 0.000 1.240 163 C CA -0.542 58.514 59.018 0.064 0.000 2.089 163 C CB 1.022 28.795 27.740 0.055 0.000 2.234 163 C HN 1.042 nan 8.230 nan 0.000 0.544 164 Q N 1.178 120.957 119.800 -0.035 0.000 2.181 164 Q HA -0.120 4.222 4.340 0.003 0.000 0.205 164 Q C 1.832 177.779 176.000 -0.089 0.000 0.980 164 Q CA 1.924 57.690 55.803 -0.061 0.000 0.862 164 Q CB -0.340 28.349 28.738 -0.080 0.000 0.905 164 Q HN 0.813 nan 8.270 nan 0.000 0.429 165 K N -0.560 119.751 120.400 -0.147 0.000 2.103 165 K HA -0.109 4.212 4.320 0.003 0.000 0.204 165 K C 1.236 177.634 176.600 -0.338 0.000 1.052 165 K CA 1.569 57.676 56.287 -0.300 0.000 0.945 165 K CB 0.010 32.217 32.500 -0.490 0.000 0.722 165 K HN 0.547 nan 8.250 nan 0.000 0.443 166 H N -0.351 118.756 119.070 0.062 0.000 2.648 166 H HA 0.043 4.601 4.556 0.003 0.000 0.265 166 H C 0.533 175.906 175.328 0.074 0.000 0.961 166 H CA -0.254 55.867 56.048 0.121 0.000 1.185 166 H CB 0.444 30.332 29.762 0.209 0.000 1.449 166 H HN 0.286 nan 8.280 nan 0.000 0.523 167 E N 0.000 120.231 120.200 0.052 0.000 2.725 167 E HA 0.000 4.352 4.350 0.003 0.000 0.291 167 E CA 0.000 56.237 56.400 -0.272 0.000 0.976 167 E CB 0.000 29.609 29.700 -0.151 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440